3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea

C30H40N4O4 — CID 54619341

About 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea

3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (PubChem CID 54619341) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• PubChem CID: 54619341
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O
• InChI: InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/b15-14+/t21-,22+,27+/m0/s1
• InChIKey: HITOKJYCRKZWGL-XKKULULISA-N
• XLogP: 4.45
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

The IUPAC name of 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (CID 54619341) is 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

The canonical SMILES for 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2ncc(/C=C/c3ccccc3)cc2C1=O.

What is the InChIKey of 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

The InChIKey is HITOKJYCRKZWGL-XKKULULISA-N. The full InChI is InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/b15-14+/t21-,22+,27+/m0/s1.

What are the key properties of 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?

3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 520.67 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 54619341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).